4-butyl-N-({4-[N-(4-butylphenyl)carboximidoyl]phenyl}methylidene)aniline

• ChemBase ID: 108683
• Molecular Formular: C28H32N2
• Molecular Mass: 396.56708
• Monoisotopic Mass: 396.25654903
• SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)/C=N/c1ccc(CCCC)cc1
• Canonical SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)/C=N/c1ccc(cc1)CCCC
• InChI: InChI=1S/C28H32N2/c1-3-5-7-23-13-17-27(18-14-23)29-21-25-9-11-26(12-10-25)22-30-28-19-15-24(16-20-28)8-6-4-2/h9-22H,3-8H2,1-2H3
• InChIKey: OWDOPPGNUYIHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-N-({4-[N-(4-butylphenyl)carboximidoyl]phenyl}methylidene)aniline
• IUPAC Traditional name: 4-butyl-N-({4-[N-(4-butylphenyl)carboximidoyl]phenyl}methylidene)aniline
• Synonyms: N,N'-TEREPHTHALYLIDENE-bis (4-n-BUTYL-ANILINE); TBBA; N,N′-Terephthalylidenebis(4-butylaniline)

Database IDs

• CAS Number: 29743-21-3
• MDL Number: MFCD00027222
• PubChem SID: 162106215; 24856478
• PubChem CID: 141503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.413936
• LogD (pH = 7.4): 9.415997
• Log P: 9.416022
• Molar Refractivity: 134.4056 cm^3
• Polarizability: 49.304344 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H4-1,4-[CH=NC6H4(CH2)3CH3]2

DETAILS

MP Biomedicals - 05208302

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 272809

Packaging
5 g in glass bottle